ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate

C17H30O3 — CID 134977277

IUPACethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
SMILESCCOC(=O)[C@@H](C=C=C(C)C(C)(C)C)[C@@H](O)C(C)(C)C
InChIInChI=1S/C17H30O3/c1-9-20-15(19)13(14(18)17(6,7)8)11-10-12(2)16(3,4)5/h11,13-14,18H,9H2,1-8H3/t10?,13-,14+/m0/s1
InChIKeyOGSXPZBYYZRGFW-INPHSSGZSA-N
MW282.42 g/mol
LogP3.72
Rot. Bonds4

About ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate

ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate (PubChem CID 134977277) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
PubChem CID134977277
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
SMILESCCOC(=O)[C@@H](C=C=C(C)C(C)(C)C)[C@@H](O)C(C)(C)C
InChIInChI=1S/C17H30O3/c1-9-20-15(19)13(14(18)17(6,7)8)11-10-12(2)16(3,4)5/h11,13-14,18H,9H2,1-8H3/t10?,13-,14+/m0/s1
InChIKeyOGSXPZBYYZRGFW-INPHSSGZSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate with MolForge

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Related Compounds

Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 10989694
ethyl (2S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
CID 10978925
methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate
CID 11586337
methyl (2R,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate
CID 13348223
Ethyl (2s)-2-[(1r)-1-hydroxyethyl]-4-methyl-pent-4-enoat
CID 129750784
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate
CID 134916402
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate
CID 134916422
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5,6,6-tetramethylhepta-3,4-dienoate
CID 134916423
Ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate
CID 134916445
Ethyl 2-(1-hydroxybut-3-enyl)-5-methylnona-3,4-dienoate
CID 134983320
methyl (2R,3S)-2-ethenyl-3-hydroxypentanoate
CID 139242161
methyl (2S,3S)-2-ethenyl-3-hydroxypentanoate
CID 139242162

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate?
The IUPAC name of ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate (CID 134977277) is ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate.
What is the SMILES notation for ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate?
The canonical SMILES for ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate is CCOC(=O)[C@@H](C=C=C(C)C(C)(C)C)[C@@H](O)C(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate?
The InChIKey is OGSXPZBYYZRGFW-INPHSSGZSA-N. The full InChI is InChI=1S/C17H30O3/c1-9-20-15(19)13(14(18)17(6,7)8)11-10-12(2)16(3,4)5/h11,13-14,18H,9H2,1-8H3/t10?,13-,14+/m0/s1.
What are the key properties of ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate?
ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate has a molecular weight of 282.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate is sourced from PubChem (CID 134977277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).